Compound Detail

CHEMBL121864

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CN(C)CCNC(=O)c1c2ccccc2c(C(=O)NCCN(C)C)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL121864
Phase	Preclinical
Structure Type	MOL
InChI Key	CXAACUCHADNQGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

2.58

ALogP

HBA

HBD

64.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WiDr CHEMBL614647	IC50	4.58	4.58	26000.0	1
L1210 CHEMBL386	IC50	4.36	4.36	44000.0	1
SW480 CHEMBL612544	IC50	4.36	4.36	44000.0	1
A549 CHEMBL392	IC50	4.0	4.0	99000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WiDr	IC50	=	26000.0	nM	4.58	Compound was tested for potency against human colon carcinoma WiDr cells in a su...	9371238
L1210	IC50	=	44000.0	nM	4.36	Compound was tested for potency against multidrug-resistant murine leukemia L121...	9371238
SW480	IC50	=	44000.0	nM	4.36	Compound was tested for potency against human colon carcinoma SW 480 cells in a ...	9371238
A549	IC50	=	99000.0	nM	4.0	Compound was tested for potency against human lung A549 cells using sulforhodami...	9371238

PubMed	DOI	Target Context	# Activities
9371238	10.1021/jm970308+	RPMI-8226	2
9371238	10.1021/jm970308+	L1210	2
9371238	10.1021/jm970308+	SW480	1
9371238	10.1021/jm970308+	WiDr	1
9371238	10.1021/jm970308+	A549	1

Data from ChEMBL 36 via Core Engine